8-oxo-3-(oxolan-2-yl)-4-oxa-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C11H13NO5 — CID 54222235

IUPAC8-oxo-3-(oxolan-2-yl)-4-oxa-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILESO=C(O)C1=C(C2CCCO2)OCC2CC(=O)N12
InChIInChI=1S/C11H13NO5/c13-8-4-6-5-17-10(7-2-1-3-16-7)9(11(14)15)12(6)8/h6-7H,1-5H2,(H,14,15)
InChIKeyQDKIKPJUAQDVJP-UHFFFAOYSA-N
MW239.23 g/mol
LogP0.09
Rot. Bonds2

About 8-oxo-3-(oxolan-2-yl)-4-oxa-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

8-oxo-3-(oxolan-2-yl)-4-oxa-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 54222235) has the molecular formula C11H13NO5 and a molecular weight of 239.23 g/mol. Its IUPAC name is 8-oxo-3-(oxolan-2-yl)-4-oxa-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

Compound Name8-oxo-3-(oxolan-2-yl)-4-oxa-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
PubChem CID54222235
Molecular FormulaC11H13NO5
Molecular Weight239.23 g/mol
Exact Mass239.08
IUPAC Name8-oxo-3-(oxolan-2-yl)-4-oxa-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILESO=C(O)C1=C(C2CCCO2)OCC2CC(=O)N12
InChIInChI=1S/C11H13NO5/c13-8-4-6-5-17-10(7-2-1-3-16-7)9(11(14)15)12(6)8/h6-7H,1-5H2,(H,14,15)
InChIKeyQDKIKPJUAQDVJP-UHFFFAOYSA-N
XLogP0.09
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.23
LogP ≤ 50.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 8-oxo-3-(oxolan-2-yl)-4-oxa-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-amino-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 14329076
(6R,7R)-7-amino-8-oxo-3-(oxolan-2-yl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;phosphane;pentahydrochloride
CID 67907679
(6R)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-[(2R)-oxolan-2-yl]-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 16760204
(5R)-6-(1-hydroxypropan-2-ylidene)-7-oxo-3-[(2S)-oxolan-2-yl]-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 67872504
3-(hydroxymethyl)-8-oxo-4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 67707724
4-ethyl-5-(oxan-2-yl)-1,2-oxazole-3-carboxylic acid
CID 105482844
5-amino-2-(oxolan-2-yl)-1,3-thiazole-4-carboxylic acid
CID 103199815
3-[(2S)-oxolan-2-yl]benzoic acid
CID 99934746
4-(azetidin-3-yl)-2-methyl-5-(oxolan-2-yl)-1,2,4-triazol-3-one
CID 121208079
3-(oxolan-2-yl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-8-carboxylic acid
CID 117151935
1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid;(5R,6S)-6-[(1R)-1-hydroxyethyl]-7-oxo-3-[(2R)-oxolan-2-yl]-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 90074355
3-(2-nitroethylsulfinyl)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 56630168

Frequently Asked Questions

What is the IUPAC name of 8-oxo-3-(oxolan-2-yl)-4-oxa-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The IUPAC name of 8-oxo-3-(oxolan-2-yl)-4-oxa-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 54222235) is 8-oxo-3-(oxolan-2-yl)-4-oxa-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.
What is the SMILES notation for 8-oxo-3-(oxolan-2-yl)-4-oxa-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The canonical SMILES for 8-oxo-3-(oxolan-2-yl)-4-oxa-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is O=C(O)C1=C(C2CCCO2)OCC2CC(=O)N12.
What is the InChIKey of 8-oxo-3-(oxolan-2-yl)-4-oxa-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The InChIKey is QDKIKPJUAQDVJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO5/c13-8-4-6-5-17-10(7-2-1-3-16-7)9(11(14)15)12(6)8/h6-7H,1-5H2,(H,14,15).
What are the key properties of 8-oxo-3-(oxolan-2-yl)-4-oxa-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
8-oxo-3-(oxolan-2-yl)-4-oxa-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 239.23 g/mol, XLogP of 0.09, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-oxo-3-(oxolan-2-yl)-4-oxa-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 54222235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).